NDLI: Notes on the Treatment of Charged Particles for Studying Cyclotide/Membrane Interactions with Dissipative Particle Dynamics

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Notes on the Treatment of Charged Particles for Studying Cyclotide/Membrane Interactions with Dissipative Particle Dynamics

Content Provider	MDPI
Author	Felix, Bänsch Steinbeck, Christoph Zielesny, Achim
Copyright Year	2022
Description	Different charge treatment approaches are examined for cyclotide-induced plasma membrane disruption by lipid extraction studied with dissipative particle dynamics. A pure Coulomb approach with truncated forces tuned to avoid individual strong ion pairing still reveals hidden statistical pairing effects that may lead to artificial membrane stabilization or distortion of cyclotide activity depending on the cyclotide’s charge state. While qualitative behavior is not affected in an apparent manner, more sensitive quantitative evaluations can be systematically biased. The findings suggest a charge smearing of point charges by an adequate charge distribution. For large mesoscopic simulation boxes, approximations for the Ewald sum to account for mirror charges due to periodic boundary conditions are of negligible influence.
Starting Page	619
e-ISSN	20770375
DOI	10.3390/membranes12060619
Journal	Membranes
Issue Number	6
Volume Number	12
Language	English
Publisher	MDPI
Publisher Date	2022-06-14
Access Restriction	Open
Subject Keyword	Membranes Cyclotide Biological Membrane Plasma Membrane Membrane Disruption Electrostatic Interaction Charge Ion Pairing Dissipative Particle Dynamics Dpd
Content Type	Text
Resource Type	Article

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